Benzene, tert-butyl-
- Formula: C10H14
- Molecular weight: 134.2182
- IUPAC Standard InChI: InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
- IUPAC Standard InChIKey: YTZKOQUCBOVLHL-UHFFFAOYSA-N
- CAS Registry Number: 98-06-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Benzene, (1,1-dimethylethyl)-; tert-Butylbenzene; Dimethylethylbenzene; Phenyltrimethylmethane; Pseudobutylbenzene; Trimethylphenylmethane; 2-Methyl-2-Phenylpropane; 1,1-Dimethylethyl-benzene; t-Butylbenzene; 2-Phenyl-2-methylpropane; Benzene, t-butyl-; NSC 6557; α-dimethylethylbenzene
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -22.7 ± 1.4 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 |
Condensed phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -70.8 ± 1.3 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -5865.2 ± 1.1 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 | Corresponding ΔfHºliquid = -70.71 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -5856.76 | kJ/mol | Ccb | Richards and Davis, 1920 | At 291 K; Corresponding ΔfHºliquid = -79.15 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -5859.6 | kJ/mol | Ccb | Richards and Barry, 1915 | At 291 K; Corresponding ΔfHºliquid = -76.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 278.7 | J/mol*K | N/A | Huffman, Parks, et al., 1930 | Extrapolation below 90 K, 67.70 J/mol*K.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 238.11 | 294.3 | Huffman, Parks, et al., 1930 | T = 92 to 294 K. Value is unsmoothed experimental datum.; DH |
Reaction thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
+
=
+
By formula: C18H30 + C10H14 = C14H22 + C14H22
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1.0 ± 1.1 | kJ/mol | Eqk | Nesterova, Verevkin, et al., 1984 | liquid phase; GLC |
+
= 2
By formula: C14H22 + C6H6 = 2C10H14
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -3.02 ± 0.72 | kJ/mol | Eqk | Nesterova, Verevkin, et al., 1984 | liquid phase; GLC |
Henry's Law data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
| k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
|---|---|---|---|
| 0.084 | L | N/A | |
| 0.085 | V | N/A |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D.,
Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes,
J. Res. NBS, 1946, 36, 455-461. [all data]
Richards and Davis, 1920
Richards, T.W.; Davis, H.S.,
The heats of combustion of benzene, toluene, aliphatic alcohols, cyclohexanol, and other carbon compounds,
J. Am. Chem. Soc., 1920, 42, 1599-1617. [all data]
Richards and Barry, 1915
Richards, T.W.; Barry, F.,
The heats of combustion of aromatic hydrocarbons and hexamethylene,
J. Am. Chem. Soc., 1915, 37, 993-1020. [all data]
Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Daniels, A.C.,
Thermal data on organic compounds. VII. The heat capacities, entropies and free energies of twelve aromatic hydrocarbons,
J. Am. Chem. Soc., 1930, 52, 1547-1558. [all data]
Nesterova, Verevkin, et al., 1984
Nesterova, T.N.; Verevkin, S.R.; Karaseva, S.Ya.; Rozhnov, A.M.; Tsvetkov, V.F.,
The equilibria in the interconversions of t-butylbenzenes,
Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 297-298. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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